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Compound Detail

CHEMBL354942

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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCCO)nc1OCCOc1ncc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354942
Phase Preclinical
Structure Type MOL
InChI Key XMUSWHWKWKWBOC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

703.6
MW (Da)
5.18
ALogP
12
HBA
3
HBD
166.9
PSA (Ų)
0.14
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35BrN6O7S
MW 703.62
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.03

Literature References

PubMed DOI Target Context # Activities
11738578 10.1016/s0960-894x(01)00682-5 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine